原子与分子物理学报2024，Vol.41Issue(6)：21-27,7.DOI:10.19855/j.1000-0364.2024.061004
香豆素C545T红外光谱的理论计算和实验研究
Theoretical calculation and experimental study on infrared spectra of coumarin C545T
摘要
Abstract
The infrared absorption spectrum of coumarin C545T was studied by quantum chemical calculation and experiments.Based on quantum chemical density function theory,the optimized structural parameters,the infrared spectra of C545T and its solvent effect were calculated at the B3LYP/6-31G(d)level.The infrared absorption spectra of C545T power and C545T saturated solutions with different solvents were also measured by Fourier transform infrared spectrometer.The calculated results are in good agreement with the experiments,with a linear regression correlation coefficient of 0.9996.In addition,the infrared spectrum of C545T exhibits solvent effect.Taking C=O for an example,its vibration frequency decreases with the increase of the solvent polarity,namely bathochromic shift.The experimental vibration frequency of C=O chemical bond is linearly related to the dielectric constant of the solvent.关键词
红外光谱/溶剂效应/C545T/羰基Key words
Infrared spectrum/Solvent effect/C545T/Carbonyl分类
化学引用本文复制引用
练何华,吕昭月,邹若雨,尹煜,王潇..香豆素C545T红外光谱的理论计算和实验研究[J].原子与分子物理学报,2024,41(6):21-27,7.基金项目
上海市大学生创新训练项目(S202210251107) （S202210251107）
